Materials Data on Pr2MgS4 by Materials Project

Abstract

MgPr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.33 Å) and three longer (2.42 Å) Mg–S bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.72–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms.